N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

C31H28N4OS — CID 68949355

IUPACN-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1
InChIInChI=1S/C31H28N4OS/c36-31(29-10-5-17-37-29)35(26-12-13-26)20-23-8-4-9-24(18-23)25-11-14-28-27(19-25)30(34-21-33-28)32-16-15-22-6-2-1-3-7-22/h1-11,14,17-19,21,26H,12-13,15-16,20H2,(H,32,33,34)
InChIKeyDHEHFWBPTRGKCT-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.82
Rot. Bonds9

About N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 68949355) has the molecular formula C31H28N4OS and a molecular weight of 504.66 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID68949355
Molecular FormulaC31H28N4OS
Molecular Weight504.66 g/mol
Exact Mass504.20
IUPAC NameN-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1
InChIInChI=1S/C31H28N4OS/c36-31(29-10-5-17-37-29)35(26-12-13-26)20-23-8-4-9-24(18-23)25-11-14-28-27(19-25)30(34-21-33-28)32-16-15-22-6-2-1-3-7-22/h1-11,14,17-19,21,26H,12-13,15-16,20H2,(H,32,33,34)
InChIKeyDHEHFWBPTRGKCT-UHFFFAOYSA-N
XLogP6.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (CID 68949355) is N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is DHEHFWBPTRGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4OS/c36-31(29-10-5-17-37-29)35(26-12-13-26)20-23-8-4-9-24(18-23)25-11-14-28-27(19-25)30(34-21-33-28)32-16-15-22-6-2-1-3-7-22/h1-11,14,17-19,21,26H,12-13,15-16,20H2,(H,32,33,34).
What are the key properties of N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 68949355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).